diammonium 4-{2-[4-(sulfonatooxy)phenyl]propan-2-yl}phenyl sulfate

• ChemBase ID: 162514
• Molecular Formular: C15H22N2O8S2
• Molecular Mass: 422.47378
• Monoisotopic Mass: 422.08175767
• SMILES: c1(C(c2ccc(cc2)OS(=O)(=O)[O-])(C)C)ccc(cc1)OS(=O)(=O)[O-].[NH4+].[NH4+]
• Canonical SMILES: CC(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])C.[NH4+].[NH4+]
• InChI: InChI=1S/C15H16O8S2.2H3N/c1-15(2,11-3-7-13(8-4-11)22-24(16,17)18)12-5-9-14(10-6-12)23-25(19,20)21;;/h3-10H,1-2H3,(H,16,17,18)(H,19,20,21);2*1H3
• InChIKey: HVOPCNUOROLILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 4-{2-[4-(sulfonatooxy)phenyl]propan-2-yl}phenyl sulfate
• IUPAC Traditional name: diammonium 4-{2-[4-(sulfonatooxy)phenyl]propan-2-yl}phenyl sulfate
• Synonyms: 4,4'-(1-Methylethylidene)bis-Phenol Bis(hydrogen sulfate) Diammonium Salt; Bisphenol A Bissulfate Diammonium Salt

Database IDs

• CAS Number: 857283-05-7
• PubChem SID: 162256649
• PubChem CID: 71314145

CALCULATED PROPERTIES

• Acid pKa: -2.1864092
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6584395
• LogD (pH = 7.4): -1.6584487
• Log P: 3.0943487
• Molar Refractivity: 97.0153 cm^3
• Polarizability: 35.895668 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B619525

A bisphenol derivative.